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MMsINC code: MMs01724999

Type: Ionized
Formula: C₁₄H₁₈N₃O+

SMILES:

O=C(N)c1cc2c3CC([NH2+]C)CCc3[nH]c2cc1

InChI:

InChI=1/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7655 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -2.24304	SlogP: 0.31724	Reactive groups: 0

Topological Properties
Globularity: 0.0282825	Sterimol/B1: 2.56616	Sterimol/B2: 3.20987	Sterimol/B3: 3.45137
Sterimol/B4: 5.95399	Sterimol/L: 14.7587

Surface and Volume Properties
Accessible surface: 477.031	Positive charged surface: 358.733	Negative charged surface: 112.765	Volume: 246.25
Hydrophobic surface: 284.641	Hydrophilic surface: 192.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01724998
FDA-ZINC00008496